Abstract
This chapter covers software tools of interest to toxicologists. The first section focuses on Quantitative Structure Activity Relationships (QSAR)-related software tools. In addition, the QSAR-related approaches used by various regulatory agencies are highlighted. The second section of this chapter covers non-QSAR software tools and resources useful for work in toxicology and risk assessment. Structure–activity relationships (SARs) and quantitative structure–activity relationships (QSARs) are theoretical models that can be used to predict the physicochemical, biological, and environmental properties of substances. A SAR is an (qualitative) association between a chemical substructure and the potential of a chemical containing the substructure to exhibit a certain biological property or effect. A QSAR is a mathematical model that quantitatively relates a quantitative numerical measure of chemical structure (e.g., a physico-chemical property) to a physical property or to a biological effect (e.g., a toxicological endpoint). QSARs are tools commonly used in the absence of available data for prioritization, classification, and screening level risk assessment.
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